OptimizationExample Finkler Final

Department of Biochemical and Chemical Engineering
Process Dynamics and Operations Group (DYN)
Optimization of a Reactive SMB Process

Applied to the Purification of Fructose Syrup
M.Sc. Tiago Finkler

Prof. Dr-Ing. Sebastian Engell
Process Modeling and Optimization

12.07.2010
Process Dynamics
and Operations
Overview
Chromatographic Separation:
Batch
Simulated moving bed (SMB)
Purification of Fructose Syrup:
Overview
Hashimoto process
Optimization of the Hashimoto Process:
Formulation of the problem
Strategy to solve the problem
Results and Conclusions

12.07.2010
Process Dynamics
and Operations
Chromatographic Principle: Batch Process
Separation based on the

different adsorption affinities
of the components
Gradual separation while the
mixture crosses the bed
Simple process and high

flexibility
High operating costs and low
productivity
Fractionating of the products

at the column outlet
12.07.2010
Process Dynamics
and Operations
Simulated Moving Bed Process

To increase the separating power of the system, a
continuous counter-current operation is desirable.
In practice, the counter-flow movement of the solid bed is
simulated by a periodical switch of the column positions.
Zone I
Zone II
Q
El
C1
Ex
Zone IV
Zone III
Fe
C2
Ra
C3
C4
Re

12.07.2010
Process Dynamics
and Operations

extract rich in the
more strongly
adsorbed component
feed with mixture to be separated
Zone I
Zone II
Q
El
C1
Ex
Fe
C2
raffinate rich in
the less strongly
adsorbed
component
Zone IV
Zone III
Ra
C3
C4
Liquid
flow
Q
Re

12.07.2010
Process Dynamics
and Operations

Solid flow
Zone I
Zone II
Q
El
C1
C4
C3
C2
C1
Ex
Zone IV
Zone III
Fe
C2
C1
C4
C3
C2
Ra
C3
C2
C1
C3
C4
C4
C3
C2
C1
Liquid
flow
Q
Re

12.07.2010
Process Dynamics
and Operations
Periodic Steady State (PSS)

12.07.2010
Process Dynamics
and Operations
Rigorous Modeling
Mass balances at the columns:
cb , i
t
(1 b )3k l ,i
b Rp
(1 ) q
p
+P
(c
p ,i
c p ,i , r = R p + u
cb , i
x
+r
1 2 c p , i
r
+ P D p ,i 2
t
r
r r
c p ,i
liq
kin ,i
= Dax ,i
2 cb , i
x 2
sol
+ rkin ,i = 0
qi = Hc p ,i + k i c 2p ,i + k i ,i c p ,i c p , j i, j = A, B i j
(liquid phase)
(solid phase)
(adsorption)
Numerical approach (Galerkin):

12 finite elements for the liquid phase
100 states/column
1 collocation point for the solid phase
Ordinary differential equations solved by DVODE solver:

Periodic port switching leads to PSS.
12.07.2010
Process Dynamics
and Operations
Enrichment of Fructose Syrup

The conversion of glucose to fructose is an important process
in the sugar industry with a world market of over 5 million tons
per year.
The isomerization of glucose to fructose is an equilibrium
limited reaction which yields a syrup with a maximum fructose
content of 42% (HFCS42).
For producing syrup with fructose content bigger than 55%
(HFCS55), a process combining enzyme-catalyzed reaction
and chromatographic separation is required.

12.07.2010
Process Dynamics
and Operations
Hashimoto Process for Enrichment of Fructose Syrup

The Hashimoto process is a reactive SMB process which is efficient
to deal with equilibrium limited reactions of type A B.
The reactor(s) do(es) not participate in the simulated counter-current
movement of the adsorption bed.
Solid flow
Zone I
Zone II
Q
El
C1
Ex
C2
liquid
Zone IV
Zone III
Fe
Ra
C4
C3
R1
flow
Q
configuration
Re

12.07.2010
4Z - 1111
10
Process Dynamics
and Operations
Hashimoto Process for Enrichment of Fructose Syrup

The Hashimoto process is a reactive SMB process which is efficient
to deal with equilibrium limited reactions of type A B.
The reactor(s) do(es) not participate in the simulated counter-current
movement of the adsorption bed.
Solid flow
HCFS42
Zone I
Zone II
Zone IV
Zone III
Fe
HCFS55
Q
Q
El
C1
Ex
C2
liquid
Ra
C4
C3
R1
flow
Q
configuration
Re

12.07.2010
4Z - 1111
11
Process Dynamics
and Operations
The Optimization Problem

Goal find the most profitable operation condition
Degrees of freedom flow rates and switching period
profit = ( P55 % P42 % ). c Fe Q Fe (T b T )c p + rv w
Pen Q El
Energy cost for

eluent evaporation
Increase in
product price
This corresponds to optimizing the objective:
S = Q Fe Q El
Purity Ex 55%
Constraints:
QEx , QFe , QEl , QRa 0

QI , QII , QIII , QIV Qmax = 20ml / min
12.07.2010
12
Process Dynamics
and Operations
Solution Plane
5
4.5
QEl [mL/min]
it
f
o
r
P
r
n
e
7 io
w g
o
L Re
profit level curves [U$/(100*min)]
The objective
function is given by
the linear function:
S = QFe QEl
This means that all

the possible
solutions should lie
on a plane within
QFe and QEl.
3.5
9
2.5
1.5
9
10
9.2
9.4
9.6
it
f
o
r
P
r
e io n
h
g eg
i
H R
9.8
10
10.2
QFe [mL/min]
10.4
10.6
10.8
11

12.07.2010
13
Process Dynamics
and Operations
Solution Plane
5
4.5
QEl [mL/min]
it
f
o
r
P
r
n
e
7 io
w g
o
L Re
As the operation
and purity
constrains have to
be satisfied, the
solutions can not
be anywhere on
this plane.
The purity
constraint is highly
non-linear and
makes this
optimization
difficult.
3.5
9
2.5
it
f
9
o
r
P
r
e io n
h
g eg
i
H R
1.5
9
10
9.2
9.4
9.6
9.8
10
10.2
QFe [mL/min]
10.4
10.6
10.8
11

12.07.2010
14
Process Dynamics
and Operations
Operation Constraints
3
profit lines [U$/(100*min)]

P Ex = 55%
7
QRe = 17.5 ml/min

QRa = 0.00 ml/min
Tau = 8.00 min

Q1 = 20 ml/min
7
QFe [mL/min]

12.07.2010
15
10
1.5
It is possible to
have an idea about
how the feasible
region looks like by
projecting different
operation
conditions on the
solution plane.
QEl [mL/min]
2.5
10
11
Process Dynamics
and Operations
3
7
QFe [mL/min]

12.07.2010
16
10
1.5
This leads to an
increase of more
then 80% in the
original profitability.
Q1 = 20 ml/min
2.5
If the switching
period increases
30 seconds, the
purity constraint is
shifted to the right.

P Ex = 55%
QRe = 17.5 ml/min

QRa = 0.00 ml/min
Tau = 8.50 min
QEl [mL/min]

10
11
Process Dynamics
and Operations
3
7
QFe [mL/min]

12.07.2010
17
10
1.5
This now leads to a

decrease in the
original profitability.
2
Q1 = 20 ml/min
2.5
If the switching
period increases
60 more seconds,
the purity
constraint is shifted
back to the left.

P Ex = 55%
QRe = 17.5 ml/min

QRa = 0.00 ml/min
Tau = 9.50 min
QEl [mL/min]

10
11
Process Dynamics
and Operations
Lecture: Problems with Inequality Constraints

General form: min f (x )
x
h1(x )
subject to: h(x ) = = 0

h ( x )
m
and
g1( x )
g (x ) = 0
g (x )
p
Idea: Extend the Lagrangian by multipliers for the inequalities
General Lagrange function: L( x , ) = f (x ) + T h(x ) + T g (x )

1

with the Kuhn-Tucker multipliers: = , i 0

p
12.07.2010
18
Process Dynamics
and Operations
Lecture: Necessary Conditions for a Minimum

(*, * ) exist such that:
Kuhn-Tucker conditions:
(
(
g (x* ) 0
)
( ) ( )
) ( )
and g i (x* ) i* = 0, i* 0
( )
T
g *
h *
xL x , , = xf x +
x * +
x * = 0
x
L x* , * , * = h x* = 0
*
If an inequality gi(x) is:

(a) inactive:
(b) just active:
(c) strictly active:
gi x < 0
( )
i = 0
( )= 0
i 0
gi x
(a)
x2
for i = 1, , p
i > 0
(b)
(c)
x*
gi(x) 0
x1

12.07.2010
19
Process Dynamics
and Operations
Lecture: Sufficient Conditions for a Minimum

In addition to the necessary conditions:
For a variation v = x - x*: v T 2xx L(x*, *, * ) v > 0
where:
g a *
h *
x v = 0,
x v = 0,
( )
( )
strictly active
( )
h *
x
and J =
g a *
x
( )
must have full rank.
g j *
x v 0
x
( )
just active
x2
xf
xga

12.07.2010
g2(x)
xh
20
h(x)
g1(x)
x1
Process Dynamics
and Operations
Lecture: Nonlinear Programming

The analytical solution is often intractable!
Then alternatively: numerical solution by Nonlinear Programming
Several methods exist:
...
quadratic programming
penalty function methods
methods based on augmented Lagrangians
generalized reduced gradient method
sequential quadratic programming
global minimization methods (e.g., simulated annealing)
random search methods
evolutionary / genetic algorithms

12.07.2010
21
Process Dynamics
and Operations
Lecture: Sequential Quadratic Programming

Idea: Extend the Newton method to constrained problems by
using the KT conditions
Scheme:
(1) Choose x(0); k = 0
(2) Linearize the KT-conditions for the active constraints in x(k)
quadratic program: solution is the optimal direction d

(3) Line search in direction d (constrained violation is penalized)
determines the step size x(k+1)
(4) Check termination criterion:
(k ) (k ) <
Terminate if x L x ,
else go to (2) with k = k+1
Characteristics: good convergence for suitable x(0)

infeasible path approach
not every x(k) is feasible
12.07.2010
22
Process Dynamics
and Operations
FFSQP Algorithm
FFSQP is a set of FORTRAN subroutines for minimization of
smooth objective functions subject to general smooth
constraints.
The FFSQP algorithm implements a Sequential Quadratic
Programming method modified so as to generate feasible
iterates.
If the initial guess is infeasible for some constraint, FFSQP first
generate a feasible point for these constraints and,
subsequently, the iterates generated by FFSQP all satisfy the
constraints.

12.07.2010
23
Process Dynamics
and Operations
Approach for Solving the Problem
Initial
Guess
FFSQP
Solver
Optimal
Solution
Dynamic
Model

12.07.2010
24
Process Dynamics
and Operations

The solver gives different solutions for different initial values.
10

7
initial guess
8
FFSQP
solution
6
8
5
QDe [mL/min]
6
5
7
10
4
3
2
7
9
8.5
9.5
10
10.5
11
QFe [mL/min]
11
10
11.5
12
12.5

12.07.2010
13
25
Process Dynamics
and Operations

This issue was addressed by using an initialization strategy
which consists in starting from several initializations inside and at
the boundaries of the operating range.
10

7
initial guess
8
FFSQP
solution
6
8
5
QDe [mL/min]
6
5
7
10
4
3
2
7
9
8.5
9.5
10
10.5
11
QFe [mL/min]
11
10
11.5
12
12.5

12.07.2010
13
26
Process Dynamics
and Operations
Solutions Provided by FFSQP

5
A total amount of 116

(16 extreme and 100
random) runs were
performed.
The feasible
solutions found by
the FFSQP solver
are shown in the
plot.
The results clearly

show that the
optimization search is
often terminated at
suboptimal solutions.

7
FFSQP solutions
4.5
4
QEl [mL/min]
3.5
3
9
2.5
2
10
1.5
9
9.2
9.4
9.6
9.8
10
10.2
QFe [mL/min]
10.4
10.6
10.8
11

12.07.2010
27
Process Dynamics
and Operations
FFSQP Solver Parameters
Final norm of the direction search:
2.00 x 10-2
Maximum violation of constrains:
1.00 x 10-3
Perturbation size:
1.00 x 10-4
1.00 x 10-4
Tolerance for simulation convergence:

12.07.2010
28
Process Dynamics
and Operations
FFSQP Solver Parameters
Final norm of the direction search:
1.00 x 10-3
Maximum violation of constrains:
1.00 x 10-3
Perturbation size:
1.00 x 10-4
1.00 x 10-4
Tolerance for simulation convergence:

12.07.2010
29
Process Dynamics
and Operations
Solutions Provided by FFSQP

With the smaller

tolerance, the different
suboptimal solutions
spread around a much
tinier region.
Within this region an

operating window at
which the process
profitability is around 8.78
U$/(100 min) can be
identified.
Practically speaking, this

means that the maximal
possible profitability is
assured if one is able to
keep the operational
variables within this
range.
5
FFSQP solutions
4.5
4
QEl [mL/min]
3.5
78
.
8
2.5
00
(/ 1
U$
)
in
m
2
10
1.5
9
9.2
9.4
9.6
9.8
10
10.2
QFe [mL/min]
10.4
10.6
10.8
11

12.07.2010
30
Process Dynamics
and Operations
Conclusions
The FFSQP solver was used to identify the optimal operation
condition for the Hashimoto process.
A systematic initialization strategy was used to try to overcome
possible problems with local minima or premature convergence of the
optimizer.
It was verified that one should be really careful to set the convergence
tolerances because the FFSQP solver is highly prone to terminate the
search prematurely in this case.
When the FFSQP solver tolerances were properly set, an operating
window at which the highest possible profitability is assured could be
clearly identified.

12.07.2010
31
Process Dynamics
and Operations
Thanks for your attention!

12.07.2010
32
Process Dynamics
and Operations

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Department of Biochemical and Chemical Engineering

Process Dynamics and Operations Group (DYN)

Optimization of a Reactive SMB Process

M.Sc. Tiago Finkler

Process Modeling and Optimization

Process Modeling and Optimization

Chromatographic Principle: Batch Process

Separation based on the

Simple process and high

Fractionating of the products

Simulated Moving Bed Process

Process Modeling and Optimization

Simulated Moving Bed Process

feed with mixture to be separated

Process Modeling and Optimization

Simulated Moving Bed Process

Process Modeling and Optimization

Periodic Steady State (PSS)

Process Modeling and Optimization

Numerical approach (Galerkin):

Ordinary differential equations solved by DVODE solver:

Enrichment of Fructose Syrup

Process Modeling and Optimization

Hashimoto Process for Enrichment of Fructose Syrup

Process Modeling and Optimization

Hashimoto Process for Enrichment of Fructose Syrup

Process Modeling and Optimization

The Optimization Problem

profit = ( P55 % P42 % ). c Fe Q Fe (T b T )c p + rv w

Energy cost for

This corresponds to optimizing the objective:

QEx , QFe , QEl , QRa 0

profit level curves [U$/(100*min)]

This means that all

Process Modeling and Optimization

profit level curves [U$/(100*min)]

Process Modeling and Optimization

profit lines [U$/(100*min)]

QRe = 17.5 ml/min

Process Modeling and Optimization

Process Modeling and Optimization

profit lines [U$/(100*min)]

QRe = 17.5 ml/min

Process Modeling and Optimization

This now leads to a

profit lines [U$/(100*min)]

QRe = 17.5 ml/min

Lecture: Problems with Inequality Constraints

subject to: h(x ) = = 0

Idea: Extend the Lagrangian by multipliers for the inequalities

General Lagrange function: L( x , ) = f (x ) + T h(x ) + T g (x )

Lecture: Necessary Conditions for a Minimum

If an inequality gi(x) is:

Process Modeling and Optimization

Lecture: Sufficient Conditions for a Minimum

must have full rank.

Process Modeling and Optimization

Lecture: Nonlinear Programming

Process Modeling and Optimization

Lecture: Sequential Quadratic Programming

quadratic program: solution is the optimal direction d

Characteristics: good convergence for suitable x(0)

Process Modeling and Optimization